2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one

C11H19F3N2O — CID 176834109

IUPAC2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one
SMILESCC1NC(C(F)(F)F)NCC1C(=O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O/c1-6-7(8(17)10(2,3)4)5-15-9(16-6)11(12,13)14/h6-7,9,15-16H,5H2,1-4H3
InChIKeyIIEMIKBFWLRBND-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.69
Rot. Bonds1

About 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one

2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one (PubChem CID 176834109) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one
PubChem CID176834109
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one
SMILESCC1NC(C(F)(F)F)NCC1C(=O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O/c1-6-7(8(17)10(2,3)4)5-15-9(16-6)11(12,13)14/h6-7,9,15-16H,5H2,1-4H3
InChIKeyIIEMIKBFWLRBND-UHFFFAOYSA-N
XLogP1.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one (CID 176834109) is 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one is CC1NC(C(F)(F)F)NCC1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one?
The InChIKey is IIEMIKBFWLRBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-6-7(8(17)10(2,3)4)5-15-9(16-6)11(12,13)14/h6-7,9,15-16H,5H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one?
2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one has a molecular weight of 252.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-methyl-2-(trifluoromethyl)-1,3-diazinan-5-yl]propan-1-one is sourced from PubChem (CID 176834109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).